smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNc1nc(NC2CC[NH+](C(C)C)CC2)nc(NC2CC[NH+](C(C)C)CC2)[nH+]1 ZINC000804330282 1079321515 /nfs/dbraw/zinc/32/15/15/1079321515.db2.gz RWEIIQPEKHZBPW-UHFFFAOYSA-N 3 2 414.602 2.486 20 30 HEEDLP C#CCNc1nc(NC2CC[NH+](C(C)C)CC2)[nH+]c(NC2CC[NH+](C(C)C)CC2)n1 ZINC000804330282 1079321521 /nfs/dbraw/zinc/32/15/21/1079321521.db2.gz RWEIIQPEKHZBPW-UHFFFAOYSA-N 3 2 414.602 2.486 20 30 HEEDLP CN1c2ccccc2N(C)C1=C1C(=O)CN(C2CC[NH+]([C@@H]3CCC[C@@H]3O)CC2)C1=[NH2+] ZINC000767679908 1080036820 /nfs/dbraw/zinc/03/68/20/1080036820.db2.gz OJWMFEBJLOTQHR-MOPGFXCFSA-N 2 2 409.534 2.024 20 30 HEEDLP N#Cc1c[nH]c2cc[nH+]c(N3CC[C@@H]4[C@H](C[C@@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)c12 ZINC001164750995 720842266 /nfs/dbraw/zinc/84/22/66/720842266.db2.gz XOFWUSIILUPRGI-IMFGXOCKSA-N 2 2 402.506 2.405 20 30 HEEDLP N#Cc1c[nH]c2cc[nH+]c(N3CC[C@@H]4[C@H](C[C@@H](Cn5cncn5)[N@H+]4CC4CC4)C3)c12 ZINC001164750995 720842270 /nfs/dbraw/zinc/84/22/70/720842270.db2.gz XOFWUSIILUPRGI-IMFGXOCKSA-N 2 2 402.506 2.405 20 30 HEEDLP Cn1nnc2c1CCN(c1[nH+]ccc3ccc(C#N)cc31)[C@H]2COCC[NH+]1CCCC1 ZINC001164715398 720177951 /nfs/dbraw/zinc/17/79/51/720177951.db2.gz ARAYSTPSMNYTNY-NRFANRHFSA-N 2 2 417.517 2.451 20 30 HEEDLP N#Cc1c[nH]c2cc[nH+]c(N3CC[C@@H]4[C@@H](C[C@@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)c12 ZINC001164750996 720842432 /nfs/dbraw/zinc/84/24/32/720842432.db2.gz XOFWUSIILUPRGI-XKGZKEIXSA-N 2 2 402.506 2.405 20 30 HEEDLP N#Cc1c[nH]c2cc[nH+]c(N3CC[C@@H]4[C@@H](C[C@@H](Cn5cncn5)[N@H+]4CC4CC4)C3)c12 ZINC001164750996 720842435 /nfs/dbraw/zinc/84/24/35/720842435.db2.gz XOFWUSIILUPRGI-XKGZKEIXSA-N 2 2 402.506 2.405 20 30 HEEDLP CN1c2ccccc2N(C)C1=C1C(=O)CN(C2CC[NH+]([C@H]3CCC[C@H]3O)CC2)C1=[NH2+] ZINC000767679918 1080036762 /nfs/dbraw/zinc/03/67/62/1080036762.db2.gz OJWMFEBJLOTQHR-RBUKOAKNSA-N 2 2 409.534 2.024 20 30 HEEDLP C#CCNc1nc(NC2CC[NH+](CCC)CC2)nc(NC2CC[NH+](CCC)CC2)[nH+]1 ZINC000804332209 1079346512 /nfs/dbraw/zinc/34/65/12/1079346512.db2.gz ZUOQYYVHJNYHCF-UHFFFAOYSA-N 3 2 414.602 2.489 20 30 HEEDLP C#CCNc1nc(NC2CC[NH+](CCC)CC2)[nH+]c(NC2CC[NH+](CCC)CC2)n1 ZINC000804332209 1079346517 /nfs/dbraw/zinc/34/65/17/1079346517.db2.gz ZUOQYYVHJNYHCF-UHFFFAOYSA-N 3 2 414.602 2.489 20 30 HEEDLP CN1c2ccccc2N(C)C1=C1C(=O)CN(C2CC[NH+]([C@H]3CCCC[C@H]3O)CC2)C1=[NH2+] ZINC000767677917 1080034569 /nfs/dbraw/zinc/03/45/69/1080034569.db2.gz GYUDWEYNFKNYFX-VQTJNVASSA-N 2 2 423.561 2.414 20 30 HEEDLP CN1c2ccccc2N(C)C1=C1C(=[NH2+])N(C2CC[NH+]([C@@H]3CCC[C@H]3O)CC2)CC1=O ZINC000767679923 1080036807 /nfs/dbraw/zinc/03/68/07/1080036807.db2.gz OJWMFEBJLOTQHR-RTBURBONSA-N 2 2 409.534 2.024 20 30 HEEDLP CSc1nc(Cl)c(C=NO)c(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)n1 ZINC001164685299 719612986 /nfs/dbraw/zinc/61/29/86/719612986.db2.gz VBDWASBWHPIJGC-UHFFFAOYSA-N 2 2 409.947 2.332 20 30 HEEDLP CSc1nc(Cl)c(C=NO)c(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)n1 ZINC001164685299 719612998 /nfs/dbraw/zinc/61/29/98/719612998.db2.gz VBDWASBWHPIJGC-UHFFFAOYSA-N 2 2 409.947 2.332 20 30 HEEDLP CN1c2ccccc2N(C)C1=C1C(=[NH2+])N(C2CC[NH+]([C@H]3CCCC[C@@H]3O)CC2)CC1=O ZINC000767677914 1080034460 /nfs/dbraw/zinc/03/44/60/1080034460.db2.gz GYUDWEYNFKNYFX-PMACEKPBSA-N 2 2 423.561 2.414 20 30 HEEDLP N#CC1(c2cccnc2-n2c[nH+]cc2C[C@@H]([NH3+])CO)CC[NH+](Cc2ccccc2)CC1 ZINC001169072741 1079124997 /nfs/dbraw/zinc/12/49/97/1079124997.db2.gz WAIJXQZQAAFPQO-HXUWFJFHSA-N 3 2 416.529 2.187 20 30 HEEDLP C=CC[NH+]1CCN(c2nccc(NC(=O)C(C)(C)C)c2C[N@@H+]2CC[C@H](CO)C2)CC1 ZINC001165032221 721869182 /nfs/dbraw/zinc/86/91/82/721869182.db2.gz MEVKNCWUOFJQOQ-SFHVURJKSA-N 2 2 415.582 2.188 20 30 HEEDLP C=CC[NH+]1CCN(c2nccc(NC(=O)C(C)(C)C)c2C[N@H+]2CC[C@H](CO)C2)CC1 ZINC001165032221 721869184 /nfs/dbraw/zinc/86/91/84/721869184.db2.gz MEVKNCWUOFJQOQ-SFHVURJKSA-N 2 2 415.582 2.188 20 30 HEEDLP C[NH+]1CCN(c2ccc(C=[NH+]Nc3ccc(S(=O)(=O)NC4CC4)cc3)cc2)CC1 ZINC000771562922 1079386209 /nfs/dbraw/zinc/38/62/09/1079386209.db2.gz GDLHDQQQXUGLBY-UHFFFAOYSA-N 2 2 413.547 2.325 20 30 HEEDLP COc1ccccc1S(=O)(=O)CCCO[NH+]=C(N)c1ccc(C[NH+](C)C)cc1 ZINC000766409566 1078962069 /nfs/dbraw/zinc/96/20/69/1078962069.db2.gz XFTVFLGQGKMPHF-UHFFFAOYSA-N 2 2 405.520 2.258 20 30 HEEDLP C=CC[NH+]1CCN(c2nccc(NC(=O)C(C)(C)C)c2C[N@@H+]2CC[C@@H](CO)C2)CC1 ZINC001165032220 721869105 /nfs/dbraw/zinc/86/91/05/721869105.db2.gz MEVKNCWUOFJQOQ-GOSISDBHSA-N 2 2 415.582 2.188 20 30 HEEDLP C=CC[NH+]1CCN(c2nccc(NC(=O)C(C)(C)C)c2C[N@H+]2CC[C@@H](CO)C2)CC1 ZINC001165032220 721869107 /nfs/dbraw/zinc/86/91/07/721869107.db2.gz MEVKNCWUOFJQOQ-GOSISDBHSA-N 2 2 415.582 2.188 20 30 HEEDLP COCC[N@H+](C)CCCC1CC[NH+](Cc2nc3ccccc3c(=O)n2CC#N)CC1 ZINC000766979404 1079575434 /nfs/dbraw/zinc/57/54/34/1079575434.db2.gz XYWZRIAHHNJGNB-UHFFFAOYSA-N 2 2 411.550 2.490 20 30 HEEDLP COCC[N@@H+](C)CCCC1CC[NH+](Cc2nc3ccccc3c(=O)n2CC#N)CC1 ZINC000766979404 1079575449 /nfs/dbraw/zinc/57/54/49/1079575449.db2.gz XYWZRIAHHNJGNB-UHFFFAOYSA-N 2 2 411.550 2.490 20 30 HEEDLP C[C@H]1CC(=NNC(=S)NCCC[NH+]2CCOCC2)C[N@@H+](Cc2ccccc2)C1 ZINC000767366699 1079830775 /nfs/dbraw/zinc/83/07/75/1079830775.db2.gz IPPPOZOWXMGJOX-SFHVURJKSA-N 2 2 403.596 2.071 20 30 HEEDLP C[C@H]1CC(=NNC(=S)NCCC[NH+]2CCOCC2)C[N@H+](Cc2ccccc2)C1 ZINC000767366699 1079830779 /nfs/dbraw/zinc/83/07/79/1079830779.db2.gz IPPPOZOWXMGJOX-SFHVURJKSA-N 2 2 403.596 2.071 20 30 HEEDLP COC(=O)[C@@H]1C[C@@H](Nc2ncccc2C2(C#N)CC[NH+](Cc3ccccc3)CC2)C[NH2+]1 ZINC001169129067 1079148723 /nfs/dbraw/zinc/14/87/23/1079148723.db2.gz JNZQQTBKDNXRIE-CTNGQTDRSA-N 2 2 419.529 2.454 20 30 HEEDLP C[NH+]1CCN(c2ccc(C=[NH+]Nc3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)cc2)CC1 ZINC000771559660 1079385501 /nfs/dbraw/zinc/38/55/01/1079385501.db2.gz KIPOGGJXIXLEFX-UHFFFAOYSA-N 2 2 408.510 2.485 20 30 HEEDLP N#Cc1c[nH]c2cc[nH+]c(N3CC[C@@H]4[C@H](C[C@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)c12 ZINC001164750997 720842584 /nfs/dbraw/zinc/84/25/84/720842584.db2.gz XOFWUSIILUPRGI-YVWKXTFCSA-N 2 2 402.506 2.405 20 30 HEEDLP N#Cc1c[nH]c2cc[nH+]c(N3CC[C@@H]4[C@H](C[C@H](Cn5cncn5)[N@H+]4CC4CC4)C3)c12 ZINC001164750997 720842586 /nfs/dbraw/zinc/84/25/86/720842586.db2.gz XOFWUSIILUPRGI-YVWKXTFCSA-N 2 2 402.506 2.405 20 30 HEEDLP C#CC[N@H+]1CCC[C@H]1C(=O)NCc1cc(C(F)(F)F)ccc1N1CC[NH+](C)CC1 ZINC000741713480 1076589662 /nfs/dbraw/zinc/58/96/62/1076589662.db2.gz UPYPRJPLANFWCU-IBGZPJMESA-N 2 2 408.468 2.171 20 30 HEEDLP C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1cc(C(F)(F)F)ccc1N1CC[NH+](C)CC1 ZINC000741713480 1076589672 /nfs/dbraw/zinc/58/96/72/1076589672.db2.gz UPYPRJPLANFWCU-IBGZPJMESA-N 2 2 408.468 2.171 20 30 HEEDLP C[C@@H]1CC(=NNC(=S)NCCC[NH+]2CCOCC2)C[N@@H+](Cc2ccccc2)C1 ZINC000767366689 1079830818 /nfs/dbraw/zinc/83/08/18/1079830818.db2.gz IPPPOZOWXMGJOX-GOSISDBHSA-N 2 2 403.596 2.071 20 30 HEEDLP C[C@@H]1CC(=NNC(=S)NCCC[NH+]2CCOCC2)C[N@H+](Cc2ccccc2)C1 ZINC000767366689 1079830821 /nfs/dbraw/zinc/83/08/21/1079830821.db2.gz IPPPOZOWXMGJOX-GOSISDBHSA-N 2 2 403.596 2.071 20 30 HEEDLP CN1c2ccccc2N(C)C1=C1C(=[NH2+])N(C2CC[NH+]([C@H]3CCC[C@@H]3O)CC2)CC1=O ZINC000767679914 1080036612 /nfs/dbraw/zinc/03/66/12/1080036612.db2.gz OJWMFEBJLOTQHR-OALUTQOASA-N 2 2 409.534 2.024 20 30 HEEDLP Cn1nnc2c1CCN(c1[nH+]ccc3ccc(C#N)cc31)[C@@H]2COCC[NH+]1CCCC1 ZINC001164715399 720177213 /nfs/dbraw/zinc/17/72/13/720177213.db2.gz ARAYSTPSMNYTNY-OAQYLSRUSA-N 2 2 417.517 2.451 20 30 HEEDLP CN1c2ccccc2N(C)C1=C1C(=O)CN(C2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)C1=[NH2+] ZINC000767677915 1080034672 /nfs/dbraw/zinc/03/46/72/1080034672.db2.gz GYUDWEYNFKNYFX-UXHICEINSA-N 2 2 423.561 2.414 20 30 HEEDLP CN1c2ccccc2N(C)C1=C1C(=[NH2+])N(C2CC[NH+]([C@@H]3CCCC[C@H]3O)CC2)CC1=O ZINC000767677918 1080034641 /nfs/dbraw/zinc/03/46/41/1080034641.db2.gz GYUDWEYNFKNYFX-WOJBJXKFSA-N 2 2 423.561 2.414 20 30 HEEDLP N#Cc1c[nH]c2cc[nH+]c(N3CC[C@@H]4[C@@H](C[C@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)c12 ZINC001164750994 720842458 /nfs/dbraw/zinc/84/24/58/720842458.db2.gz XOFWUSIILUPRGI-ILZDJORESA-N 2 2 402.506 2.405 20 30 HEEDLP N#Cc1c[nH]c2cc[nH+]c(N3CC[C@@H]4[C@@H](C[C@H](Cn5cncn5)[N@H+]4CC4CC4)C3)c12 ZINC001164750994 720842459 /nfs/dbraw/zinc/84/24/59/720842459.db2.gz XOFWUSIILUPRGI-ILZDJORESA-N 2 2 402.506 2.405 20 30 HEEDLP C[NH+]1CCN(c2ccc(C=[NH+]NC(=S)NCc3ccc4c(c3)OCO4)cc2)CC1 ZINC000771555640 1079384194 /nfs/dbraw/zinc/38/41/94/1079384194.db2.gz OEDFZXPVZMFTES-UHFFFAOYSA-N 2 2 411.531 2.165 20 30 HEEDLP